2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid

C17H23NO3 — CID 115942933

IUPAC2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
SMILESCc1c(C)n(CCOC(C)(C)C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C17H23NO3/c1-11-12(2)18(8-9-21-17(3,4)5)15-7-6-13(16(19)20)10-14(11)15/h6-7,10H,8-9H2,1-5H3,(H,19,20)
InChIKeyJSZBMDCQBBDIGR-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.77
Rot. Bonds4

About 2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid

2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid (PubChem CID 115942933) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
PubChem CID115942933
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid
SMILESCc1c(C)n(CCOC(C)(C)C)c2ccc(C(=O)O)cc12
InChIInChI=1S/C17H23NO3/c1-11-12(2)18(8-9-21-17(3,4)5)15-7-6-13(16(19)20)10-14(11)15/h6-7,10H,8-9H2,1-5H3,(H,19,20)
InChIKeyJSZBMDCQBBDIGR-UHFFFAOYSA-N
XLogP3.77
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2,3-dimethylindole-5-carboxylic acid
CID 608826
1-(5-hydroxypentyl)-2,3-dimethylindole-5-carboxylic acid
CID 62229225
1-[2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indol-5-yl]-N-methylmethanamine
CID 115943540
2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]-2-methylpropanoic acid
CID 86779598
1-but-2-ynyl-2,3-dimethylindole-5-carboxylic acid
CID 62309566
2,3-dimethyl-1-[2-(oxolan-2-yl)ethyl]indole-5-carboxylic acid
CID 65162686
9-[6-(3,6-dicarboxycarbazol-9-yl)hexyl]carbazole-3,6-dicarboxylic acid
CID 53342508
2,3-dimethyl-1-propan-2-ylindole-5-carboxylic acid
CID 83944287
2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]-methylamino]propanoic acid
CID 119209526
1-[[3-[hydroxy(methoxy)methyl]phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155061325
2-[[1-(2-methoxyethyl)-2,3-dimethylindole-5-carbonyl]amino]butanoic acid
CID 119224087
2,3-dimethyl-1-(thiophen-2-ylmethyl)indole-5-carboxylic acid
CID 29267362

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid?
The IUPAC name of 2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid (CID 115942933) is 2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid is Cc1c(C)n(CCOC(C)(C)C)c2ccc(C(=O)O)cc12.
What is the InChIKey of 2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid?
The InChIKey is JSZBMDCQBBDIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-11-12(2)18(8-9-21-17(3,4)5)15-7-6-13(16(19)20)10-14(11)15/h6-7,10H,8-9H2,1-5H3,(H,19,20).
What are the key properties of 2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid?
2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-[2-[(2-methylpropan-2-yl)oxy]ethyl]indole-5-carboxylic acid is sourced from PubChem (CID 115942933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).